Thermodynamically accessible titanium clusters TiN, N = 2–32

Tomas Lazauskas; Alexey A. Sokol; John Buckeridge; C. Richard A. Catlow; Susanne G. E. T. Escher; Matthew R. Farrow; David Mora-Fonz; Volker W. Blum; Tshegofatso M. Phaahla; Hasani R. Chauke; Phuti E. Ngoepe; Scott M. Woodley

doi:10.1039/C8CP00406D

Thermodynamically accessible titanium clusters Ti_N, N = 2–32

Tomas Lazauskas,

*^a Alexey A. Sokol,

^a John Buckeridge,

^a C. Richard A. Catlow,^ab Susanne G. E. T. Escher,

^a Matthew R. Farrow,^a David Mora-Fonz,^c Volker W. Blum,

^d Tshegofatso M. Phaahla,^e Hasani R. Chauke,^e Phuti E. Ngoepe^e and Scott M. Woodley

*^a

Author affiliations

* Corresponding authors

^a Kathleen Lonsdale Materials Chemistry, Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK
E-mail: t.lazauskas@ucl.ac.uk, scott.woodley@ucl.ac.uk

^b School of Chemistry, Cardiff University, Cardiff CF10 3AT, UK

^c Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, UK

^d Department of Materials Science and Mechanical Engineering, Duke University, Durham, NC 27708, USA

^e Materials Modelling Centre, University of Limpopo, Private Bag x1106, Sovenga 0727, South Africa

Abstract

We have performed a genetic algorithm search on the tight-binding interatomic potential energy surface (PES) for small Ti_N (N = 2–32) clusters. The low energy candidate clusters were further refined using density functional theory (DFT) calculations with the PBEsol exchange–correlation functional and evaluated with the PBEsol0 hybrid functional. The resulting clusters were analysed in terms of their structural features, growth mechanism and surface area. The results suggest a growth mechanism that is based on forming coordination centres by interpenetrating icosahedra, icositetrahedra and Frank–Kasper polyhedra. We identify centres of coordination, which act as centres of bulk nucleation in medium sized clusters and determine the morphological features of the cluster.

Physical Chemistry Chemical Physics

Thermodynamically accessible titanium clusters Ti_N, N = 2–32

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Thermodynamically accessible titanium clusters Ti_N, N = 2–32

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